Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging

2015 ◽  
Vol 17 (34) ◽  
pp. 22042-22053 ◽  
Author(s):  
Ying-Cheng Li ◽  
Toru Hamashima ◽  
Ryoko Yamazaki ◽  
Tomohiro Kobayashi ◽  
Yuta Suzuki ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Temperature Dependence ◽  
Inert Gas ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dft Simulations ◽  
Hydrogen Bonded

Temperature dependence of hydrogen bond network structures of protonated methanol clusters is explored by IR spectroscopy and DFT simulations.

Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters

2018 ◽  
Vol 20 (39) ◽  
pp. 25482-25494 ◽  
Author(s):  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Asuka Fujii ◽  
Jer-Lai Kuo
Keyword(s):  
Hydrogen Bond ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Temperature Dependence ◽  
Structure Formation ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Bond Network ◽  
Dft Simulations ◽  
Branched Chain

Temperature dependence of hydrogen bond network structures of protonated bulky alcohol clusters is explored by IR spectroscopy and DFT simulations.

scholarly journals Temperature dependence of the hydrogen bond network in trimethylamine N-oxide and guanidine hydrochloride–water solutions

2017 ◽  
Vol 19 (41) ◽  
pp. 28470-28475 ◽  
Author(s):  
Felix Lehmkühler ◽  
Yury Forov ◽  
Mirko Elbers ◽  
Ingo Steinke ◽  
Christoph J. Sahle ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Temperature Dependence ◽  
Compton Scattering ◽  
Guanidine Hydrochloride ◽  
Hydrogen Bond Network ◽  
X Ray ◽  
Water Solutions ◽  
Scattering Study ◽  
Bond Network

We present an X-ray Compton scattering study on aqueous trimethylamine N-oxide (TMAO) and guanidine hydrochloride solutions (GdnHCl) as a function of temperature.

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

2020 ◽  
Author(s):  
Sayan Maiti ◽  
Abhijeet Sadashiv Gangan ◽  
Ashwini Anshu ◽  
Rashid Rafeek V. Valappil ◽  
Brahmananda Chakraborty ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Two Dimensional ◽  
Hydrogen Bond Network ◽  
Functional Theory ◽  
Chemical Changes ◽  
Crystalline Polymers ◽  
Bond Network ◽  
Low Pressures ◽  
Measured Pressure ◽  
Hydrogen Bonded

<p>The pressure induced polymerization of molecular</p> <p>solids is an appealing route to obtain pure,</p> <p>crystalline polymers without the need for radical</p> <p>initiators. Here, we report a detailed density</p> <p>functional theory (DFT) based study of the</p> <p>structural and chemical changes that occur in</p> <p>defect free solid acrylamide, a hydrogen bonded</p> <p>crystal, when it is subjected to hydrostatic pressures.</p> <p>Our calculations predict a polymerization</p> <p>pressure of 94 GPa, in contrast to experimental</p> <p>estimates of 17 GPa, while being able</p> <p>to reproduce the experimentally measured pressure</p> <p>dependent spectroscopic features. Interestingly,</p> <p>we find that the two-dimensional hydrogen</p> <p>bond network templates a topochemical</p> <p>polymerization by aligning the atoms through</p> <p>an anisotropic response at low pressures. This</p> <p>results not only in conventional C-C, but also</p> <p>unusual C-O polymeric linkages, as well as a</p> <p>new hydrogen bonded framework, with both NH...</p> <p>O and C-H...O bonds.</p>

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

2020 ◽  
Author(s):  
Sayan Maiti ◽  
Abhijeet Sadashiv Gangan ◽  
Ashwini Anshu ◽  
Rashid Rafeek V. Valappil ◽  
Brahmananda Chakraborty ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Two Dimensional ◽  
Hydrogen Bond Network ◽  
Functional Theory ◽  
Chemical Changes ◽  
Crystalline Polymers ◽  
Bond Network ◽  
Low Pressures ◽  
Measured Pressure ◽  
Hydrogen Bonded

<p>The pressure induced polymerization of molecular</p> <p>solids is an appealing route to obtain pure,</p> <p>crystalline polymers without the need for radical</p> <p>initiators. Here, we report a detailed density</p> <p>functional theory (DFT) based study of the</p> <p>structural and chemical changes that occur in</p> <p>defect free solid acrylamide, a hydrogen bonded</p> <p>crystal, when it is subjected to hydrostatic pressures.</p> <p>Our calculations predict a polymerization</p> <p>pressure of 94 GPa, in contrast to experimental</p> <p>estimates of 17 GPa, while being able</p> <p>to reproduce the experimentally measured pressure</p> <p>dependent spectroscopic features. Interestingly,</p> <p>we find that the two-dimensional hydrogen</p> <p>bond network templates a topochemical</p> <p>polymerization by aligning the atoms through</p> <p>an anisotropic response at low pressures. This</p> <p>results not only in conventional C-C, but also</p> <p>unusual C-O polymeric linkages, as well as a</p> <p>new hydrogen bonded framework, with both NH...</p> <p>O and C-H...O bonds.</p>

Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network

2020 ◽  
Author(s):  
Sayan Maiti ◽  
Abhijeet Sadashiv Gangan ◽  
Ashwini Anshu ◽  
Rashid Rafeek V. Valappil ◽  
Brahmananda Chakraborty ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Two Dimensional ◽  
Hydrogen Bond Network ◽  
Functional Theory ◽  
Chemical Changes ◽  
Crystalline Polymers ◽  
Bond Network ◽  
Low Pressures ◽  
Measured Pressure ◽  
Hydrogen Bonded

<p>The pressure induced polymerization of molecular</p> <p>solids is an appealing route to obtain pure,</p> <p>crystalline polymers without the need for radical</p> <p>initiators. Here, we report a detailed density</p> <p>functional theory (DFT) based study of the</p> <p>structural and chemical changes that occur in</p> <p>defect free solid acrylamide, a hydrogen bonded</p> <p>crystal, when it is subjected to hydrostatic pressures.</p> <p>Our calculations predict a polymerization</p> <p>pressure of 94 GPa, in contrast to experimental</p> <p>estimates of 17 GPa, while being able</p> <p>to reproduce the experimentally measured pressure</p> <p>dependent spectroscopic features. Interestingly,</p> <p>we find that the two-dimensional hydrogen</p> <p>bond network templates a topochemical</p> <p>polymerization by aligning the atoms through</p> <p>an anisotropic response at low pressures. This</p> <p>results not only in conventional C-C, but also</p> <p>unusual C-O polymeric linkages, as well as a</p> <p>new hydrogen bonded framework, with both NH...</p> <p>O and C-H...O bonds.</p>

Hydrogen bond network structures of protonated short-chain alcohol clusters

2018 ◽  
Vol 20 (22) ◽  
pp. 14971-14991 ◽  
Author(s):  
Asuka Fujii ◽  
Natsuko Sugawara ◽  
Po-Jen Hsu ◽  
Takuto Shimamori ◽  
Ying-Cheng Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Short Chain ◽  
Network Structures ◽  
Hydrogen Bond Network ◽  
Chain Alcohol ◽  
Hydrogen Bond Networks ◽  
Physical Essence ◽  
Short Chain Alcohol ◽  
Bond Network

Protonated alcohol clusters enable extraction of the physical essence of the nature of hydrogen bond networks.

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